GENERAL INFO

Title: 000091229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.563485279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 2.4637 0.2284 2.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3184 -82.5682 -83.2684 -5.6131 -5.1581 -5.5940

JOB |

Energies

Energy Value Units
SCF Done: -615.563430908 Eh
Zero-point correction 0.244529 Eh
Thermal correction to Energy 0.258542 Eh
Thermal correction to Enthalpy 0.259486 Eh
Thermal correction to Gibbs Free Energy 0.201353 Eh
Sum of electronic and zero-point Energies -615.318902 Eh
Sum of electronic and thermal Energies -615.304889 Eh
Sum of electronic and thermal Enthalpies -615.303945 Eh
Sum of electronic and thermal Free Energies -615.362078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4145 -2.3990 -0.6768 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6334 -87.6092 -79.6522 -6.0147 1.9923 4.2513

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